1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-1-one

C27H39N3O4 — CID 157443596

About 1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-1-one

1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-1-one (PubChem CID 157443596) has the molecular formula C27H39N3O4 and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-1-one
• PubChem CID: 157443596
• Molecular Formula: C27H39N3O4
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.29
• IUPAC Name: 1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-1-one
• SMILES: CCC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C)cc3C2)C1
• InChI: InChI=1S/C27H39N3O4/c1-4-25(31)30-15-22-11-19(10-20-6-8-34-16-24(20)33-3)12-27(22,17-30)26(32)29-7-5-23-21(14-29)9-18(2)13-28-23/h9,13,19-20,22,24H,4-8,10-12,14-17H2,1-3H3/t19-,20?,22+,24?,27+/m1/s1
• InChIKey: SGPFCJBHDVENRY-DJNDCYMXSA-N
• XLogP: 2.98
• TPSA: 71.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-1-one?

The IUPAC name of 1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-1-one (CID 157443596) is 1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-1-one.

What is the SMILES notation for 1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-1-one?

The canonical SMILES for 1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-1-one is CCC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.

What is the InChIKey of 1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-1-one?

The InChIKey is SGPFCJBHDVENRY-DJNDCYMXSA-N. The full InChI is InChI=1S/C27H39N3O4/c1-4-25(31)30-15-22-11-19(10-20-6-8-34-16-24(20)33-3)12-27(22,17-30)26(32)29-7-5-23-21(14-29)9-18(2)13-28-23/h9,13,19-20,22,24H,4-8,10-12,14-17H2,1-3H3/t19-,20?,22+,24?,27+/m1/s1.

What are the key properties of 1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-1-one?

1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-1-one has a molecular weight of 469.63 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-1-one is sourced from PubChem (CID 157443596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).